(5R,7R)-3-acetyladamantane-1-carboxylic acid

C13H18O3 — CID 98051477

IUPAC(5R,7R)-3-acetyladamantane-1-carboxylic acid
SMILESCC(=O)C12C[C@H]3C[C@H](C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H18O3/c1-8(14)12-3-9-2-10(4-12)6-13(5-9,7-12)11(15)16/h9-10H,2-7H2,1H3,(H,15,16)/t9-,10-,12?,13?/m1/s1
InChIKeyMKSYFGOQROAZCW-ITSCGTHASA-N
MW222.28 g/mol
LogP2.25
Rot. Bonds2

About (5R,7R)-3-acetyladamantane-1-carboxylic acid

(5R,7R)-3-acetyladamantane-1-carboxylic acid (PubChem CID 98051477) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (5R,7R)-3-acetyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-3-acetyladamantane-1-carboxylic acid
PubChem CID98051477
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(5R,7R)-3-acetyladamantane-1-carboxylic acid
SMILESCC(=O)C12C[C@H]3C[C@H](C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H18O3/c1-8(14)12-3-9-2-10(4-12)6-13(5-9,7-12)11(15)16/h9-10H,2-7H2,1H3,(H,15,16)/t9-,10-,12?,13?/m1/s1
InChIKeyMKSYFGOQROAZCW-ITSCGTHASA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R,7R)-3-acetyladamantane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-acetyladamantane-1-carboxylic acid?
The IUPAC name of (5R,7R)-3-acetyladamantane-1-carboxylic acid (CID 98051477) is (5R,7R)-3-acetyladamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7R)-3-acetyladamantane-1-carboxylic acid?
The canonical SMILES for (5R,7R)-3-acetyladamantane-1-carboxylic acid is CC(=O)C12C[C@H]3C[C@H](C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of (5R,7R)-3-acetyladamantane-1-carboxylic acid?
The InChIKey is MKSYFGOQROAZCW-ITSCGTHASA-N. The full InChI is InChI=1S/C13H18O3/c1-8(14)12-3-9-2-10(4-12)6-13(5-9,7-12)11(15)16/h9-10H,2-7H2,1H3,(H,15,16)/t9-,10-,12?,13?/m1/s1.
What are the key properties of (5R,7R)-3-acetyladamantane-1-carboxylic acid?
(5R,7R)-3-acetyladamantane-1-carboxylic acid has a molecular weight of 222.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-acetyladamantane-1-carboxylic acid is sourced from PubChem (CID 98051477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).